iterations/neb0_image01_iter4.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.467022843463 0.245182527474 0.471449389866} O1 1 1
14 {} {0.327387079768 0.252207134658 0.556072789963} Si1 2 1
14 {} {0.603020046914 0.328871230752 0.431860672035} Si2 3 1
8 {} {0.564977503737 0.47351673182 0.365037436986} O2 4 1
8 {} {0.331102304543 0.378615913549 0.656944774642} O3 5 1
14 {} {0.26565855365 0.511108919005 0.730952976275} Si3 6 1
14 {} {0.52607479016 0.63534759859 0.370072682566} Si4 7 1
1 {} {0.316011339358 0.127965746907 0.636894998345} H1 8 1
1 {} {0.213826457091 0.266182851154 0.460515754368} H2 9 1
1 {} {0.675784962619 0.249219136072 0.330223972356} H3 10 1
1 {} {0.684439174992 0.351161745149 0.554485459408} H4 11 1
1 {} {0.120856204356 0.486471632001 0.749677379839} H5 12 1
1 {} {0.341192974761 0.529838954022 0.855779580888} H6 13 1
1 {} {0.386643308061 0.68627643962 0.331650300179} H7 14 1
1 {} {0.612520090247 0.704074364663 0.273326361201} H8 15 1
1 {} {0.558741373138 0.690475418738 0.504956255174} H10 16 1
8 {} {0.275583735166 0.64589747454 0.634637355542} O 17 1
1 {} {0.339243400118 0.710104143204 0.61651986026} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end